CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193168_s0_p0_t0 (2535636)

Formula C₃₈H₄₆Cl₂N₂O₆

MW 697.7

InChIKey WPMKGWULPPZRMQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 99

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.92

logP 7.4791

PSA 107.38

MR 197.115

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.28664

PM7_Total_Energy_ev -7967.05941

PM7_Electronic_Energy_ev -99105.0659

PM7_Dipole_Debye 2.50281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.346

PM7_LUMO_Energy_ev -1.537

PM7_COSMO_Area_square_ang 563.84

PM7_COSMO_Volue_cubic_ang 845.28

PM7_Electron_Affinity_ev 1.537

PM7_Ionization_Energy_ev 8.346

PM7_Energy_Gap_ev 6.809

PM7_Global_Hardness_ev 3.4045

PM7_Global_Softness_ev 0.293728888236158

PM7_Chemical_Potential_ev -4.9415

PM7_Electronigativity_ev 4.9415

PM7_Back_Donation_Energy_ev -0.851125

PM7_Electrophilicity_ev 3.586198009986782

OPENEYE_Name [(1~{R})-1-[(2~{R})-5,8-dihydroxy-1,4-dioxo-tetralin-2-yl]-4-methyl-pent-3-enyl] 4-[(1~{R},5~{S},6~{S},7~{R},9~{S},13~{R})-7-[(2,6-dichlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.0^{5,13}]tridecan-6-yl]butanoate

SMILES c1cc(c(c(c1)Cl)CN2CC3CCCN4C3C(C2CCCC(=O)OC(C5C(=O)c6c(c(ccc6O)O)C(=O)C5)CC=C(C)C)CCC4)Cl

Canonical_SMILES O=C(O[C@@H]([C@H]1CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C)CCC[C@@H]1N(C[C@H]2[C@@H]3[C@H]1CCCN3CCC2)Cc1c(Cl)cccc1Cl

InChI 1/C38H46Cl2N2O6/c1-22(2)13-16-33(25-19-32(45)35-30(43)14-15-31(44)36(35)38(25)47)48-34(46)12-4-11-29-24-8-6-18-41-17-5-7-23(37(24)41)20-42(29)21-26-27(39)9-3-10-28(26)40/h3,9-10,13-15,23-25,29,33,37,43-44H,4-8,11-12,16-21H2,1-2H3

InChI_3D 1S/C38H46Cl2N2O6/c1-22(2)13-16-33(25-19-32(45)35-30(43)14-15-31(44)36(35)38(25)47)48-34(46)12-4-11-29-24-8-6-18-41-17-5-7-23(37(24)41)20-42(29)21-26-27(39)9-3-10-28(26)40/h3,9-10,13-15,23-25,29,33,37,43-44H,4-8,11-12,16-21H2,1-2H3/t23-,24-,25+,29-,33+,37+/m0/s1

AuxInfo 1/0/N:31,32,1,37,19,20,21,22,4,5,36,35,15,2,3,34,23,24,18,25,33,16,27,28,26,8,11,12,30,9,10,13,38,17,6,7,29,14,47,48,39,40,44,45,41,43,42,46/E:(1,2)(9,10)(27,28)(39,40)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s6;;s2d6;s3d7;s4d8;d5s8;s6;s7;;d15;;s13;;;s19;s20;s19;s20;;s14s18;s21s25;s22;s27s28;s28;s16;s16;s8;s15;s17;s30;s35s36;s26s34;s23s24s29;s25s30s33;d13;d14;d17;s9;s10;s17s38;s11;s12;s1;s2;s3;s4;s5;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s44;s45;/rC:-1.978,4.8019,0;10.4289,7.851,0;10.4179,6.8454,0;-1.4825,3.9332,0;-1.4683,5.6683,0;8.6919,7.87,0;8.6822,6.8643,0;.0271,4.7886,0;9.5665,8.3583,0;9.5445,6.3471,0;-.4826,3.9222,0;-.4632,5.666,0;7.8307,8.3783,0;7.8114,6.3671,0;5.6234,3.3716,0;6.2577,2.5985,0;4.6191,4.9614,0;6.9543,7.8868,0;;3.4805,-.0074,0;0,1.0089,0;3.4848,1.0014,0;.8707,-.4993,0;2.6039,-.5053,0;.8761,2.5245,0;6.9446,6.8811,0;.8707,1.5185,0;2.6132,1.498,0;1.7393,1.0052,0;2.6262,2.5061,0;7.2443,2.7614,0;5.9053,1.6627,0;1.777,4.7692,0;5.9757,4.3075,0;3.6832,5.3137,0;2.9785,3.442,0;3.3309,4.3778,0;6.328,5.2434,0;1.7371,0,0;1.7576,3.0193,0;7.8418,9.3783,0;7.8031,5.3672,0;4.7819,3.9747,0;9.5778,9.3582,0;9.5336,5.3472,0;5.3922,5.5957,0;.0091,3.0514,0;.0438,6.528,0;-2.478,4.8052,0;10.8643,8.0969,0;10.8489,6.5919,0;-1.736,3.5022,0;-1.7161,6.1026,0;5.13,3.2902,0;6.461,7.8052,0;6.7887,8.3586,0;-.1701,-.4702,0;-.4925,.0863,0;3.9733,.0769,0;3.6486,-.4783,0;-.4922,.9211,0;-.1729,1.4781,0;3.6547,1.4717,0;3.9771,.9141,0;1.1923,-.8822,0;.55,-.8829,0;2.923,-.8903,0;2.2805,-.8867,0;.383,2.4414,0;.7097,2.996,0;6.4531,6.973,0;.8696,1.0185,0;2.6121,.998,0;1.7444,1.5052,0;3.1175,2.4134,0;7.1629,3.2547,0;7.3257,2.268,0;7.7377,2.8428,0;6.3733,1.4865,0;5.4374,1.8388,0;5.7292,1.1947,0;2.277,4.7637,0;1.7825,5.2692,0;6.4436,4.1313,0;5.5078,4.4837,0;3.2153,5.4899,0;3.8594,5.7817,0;2.5106,3.6181,0;3.4465,3.2658,0;3.7988,4.2017,0;2.8629,4.554,0;6.796,5.0672,0;9.1476,9.6131,0;9.0979,5.1019,0;

Duplicates CHEMBL5193168_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193168_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193168_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193168_s0_p0_t0.sdf

Formula	C₃₈H₄₆Cl₂N₂O₆
MW	697.7
InChIKey	WPMKGWULPPZRMQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	99
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.92
logP	7.4791
PSA	107.38
MR	197.115
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.28664
PM7_Total_Energy_ev	-7967.05941
PM7_Electronic_Energy_ev	-99105.0659
PM7_Dipole_Debye	2.50281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.346
PM7_LUMO_Energy_ev	-1.537
PM7_COSMO_Area_square_ang	563.84
PM7_COSMO_Volue_cubic_ang	845.28
PM7_Electron_Affinity_ev	1.537
PM7_Ionization_Energy_ev	8.346
PM7_Energy_Gap_ev	6.809
PM7_Global_Hardness_ev	3.4045
PM7_Global_Softness_ev	0.293728888236158
PM7_Chemical_Potential_ev	-4.9415
PM7_Electronigativity_ev	4.9415
PM7_Back_Donation_Energy_ev	-0.851125
PM7_Electrophilicity_ev	3.586198009986782
OPENEYE_Name	[(1~{R})-1-[(2~{R})-5,8-dihydroxy-1,4-dioxo-tetralin-2-yl]-4-methyl-pent-3-enyl] 4-[(1~{R},5~{S},6~{S},7~{R},9~{S},13~{R})-7-[(2,6-dichlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.0^{5,13}]tridecan-6-yl]butanoate
SMILES	c1cc(c(c(c1)Cl)CN2CC3CCCN4C3C(C2CCCC(=O)OC(C5C(=O)c6c(c(ccc6O)O)C(=O)C5)CC=C(C)C)CCC4)Cl
Canonical_SMILES	O=C(O[C@@H]([C@H]1CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C)CCC[C@@H]1N(C[C@H]2[C@@H]3[C@H]1CCCN3CCC2)Cc1c(Cl)cccc1Cl
InChI	1/C38H46Cl2N2O6/c1-22(2)13-16-33(25-19-32(45)35-30(43)14-15-31(44)36(35)38(25)47)48-34(46)12-4-11-29-24-8-6-18-41-17-5-7-23(37(24)41)20-42(29)21-26-27(39)9-3-10-28(26)40/h3,9-10,13-15,23-25,29,33,37,43-44H,4-8,11-12,16-21H2,1-2H3
InChI_3D	1S/C38H46Cl2N2O6/c1-22(2)13-16-33(25-19-32(45)35-30(43)14-15-31(44)36(35)38(25)47)48-34(46)12-4-11-29-24-8-6-18-41-17-5-7-23(37(24)41)20-42(29)21-26-27(39)9-3-10-28(26)40/h3,9-10,13-15,23-25,29,33,37,43-44H,4-8,11-12,16-21H2,1-2H3/t23-,24-,25+,29-,33+,37+/m0/s1
AuxInfo	1/0/N:31,32,1,37,19,20,21,22,4,5,36,35,15,2,3,34,23,24,18,25,33,16,27,28,26,8,11,12,30,9,10,13,38,17,6,7,29,14,47,48,39,40,44,45,41,43,42,46/E:(1,2)(9,10)(27,28)(39,40)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s6;;s2d6;s3d7;s4d8;d5s8;s6;s7;;d15;;s13;;;s19;s20;s19;s20;;s14s18;s21s25;s22;s27s28;s28;s16;s16;s8;s15;s17;s30;s35s36;s26s34;s23s24s29;s25s30s33;d13;d14;d17;s9;s10;s17s38;s11;s12;s1;s2;s3;s4;s5;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s44;s45;/rC:-1.978,4.8019,0;10.4289,7.851,0;10.4179,6.8454,0;-1.4825,3.9332,0;-1.4683,5.6683,0;8.6919,7.87,0;8.6822,6.8643,0;.0271,4.7886,0;9.5665,8.3583,0;9.5445,6.3471,0;-.4826,3.9222,0;-.4632,5.666,0;7.8307,8.3783,0;7.8114,6.3671,0;5.6234,3.3716,0;6.2577,2.5985,0;4.6191,4.9614,0;6.9543,7.8868,0;;3.4805,-.0074,0;0,1.0089,0;3.4848,1.0014,0;.8707,-.4993,0;2.6039,-.5053,0;.8761,2.5245,0;6.9446,6.8811,0;.8707,1.5185,0;2.6132,1.498,0;1.7393,1.0052,0;2.6262,2.5061,0;7.2443,2.7614,0;5.9053,1.6627,0;1.777,4.7692,0;5.9757,4.3075,0;3.6832,5.3137,0;2.9785,3.442,0;3.3309,4.3778,0;6.328,5.2434,0;1.7371,0,0;1.7576,3.0193,0;7.8418,9.3783,0;7.8031,5.3672,0;4.7819,3.9747,0;9.5778,9.3582,0;9.5336,5.3472,0;5.3922,5.5957,0;.0091,3.0514,0;.0438,6.528,0;-2.478,4.8052,0;10.8643,8.0969,0;10.8489,6.5919,0;-1.736,3.5022,0;-1.7161,6.1026,0;5.13,3.2902,0;6.461,7.8052,0;6.7887,8.3586,0;-.1701,-.4702,0;-.4925,.0863,0;3.9733,.0769,0;3.6486,-.4783,0;-.4922,.9211,0;-.1729,1.4781,0;3.6547,1.4717,0;3.9771,.9141,0;1.1923,-.8822,0;.55,-.8829,0;2.923,-.8903,0;2.2805,-.8867,0;.383,2.4414,0;.7097,2.996,0;6.4531,6.973,0;.8696,1.0185,0;2.6121,.998,0;1.7444,1.5052,0;3.1175,2.4134,0;7.1629,3.2547,0;7.3257,2.268,0;7.7377,2.8428,0;6.3733,1.4865,0;5.4374,1.8388,0;5.7292,1.1947,0;2.277,4.7637,0;1.7825,5.2692,0;6.4436,4.1313,0;5.5078,4.4837,0;3.2153,5.4899,0;3.8594,5.7817,0;2.5106,3.6181,0;3.4465,3.2658,0;3.7988,4.2017,0;2.8629,4.554,0;6.796,5.0672,0;9.1476,9.6131,0;9.0979,5.1019,0;
Duplicates	CHEMBL5193168_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193168_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193168_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193168_s0_p0_t0.sdf